小分子和化合物库
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                        腺苷-5'-二磷酸钠盐分子式: C10H13N5Na2O10P2 分子量: 471.16IUPAC Name: disodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphateSMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])OP(=O)(O)[O-])O)O)N.[Na+].[Na+]InChIKey: ORKSTPSQHZNDSC-IDIVVRGQSA-LInChI: 1S/C10H15N5O10P2.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1
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                        哌拉西林钠CAS号: 59703-84-3 EC号: 261-868-6分子式: C23H26N5NaO7S 分子量: 539.54IUPAC Name: sodium;(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylateSMILES: CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].[Na+]InChIKey: WCMIIGXFCMNQDS-IDYPWDAWSA-MInChI: See more
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                        5-乙炔基-2'-脱氧胞苷CAS号: 69075-47-4分子式: C11H13N3O4 分子量: 251.24IUPAC Name: 4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-oneSMILES: C#CC1=CN(C(=O)N=C1N)C2CC(C(O2)CO)OInChIKey: HMJSYXIPNSASJY-DJLDLDEBSA-NInChI: 1S/C11H13N3O4/c1-2-6-4-14(11(17)13-10(6)12)9-3-7(16)8(5-15)18-9/h1,4,7-9,15-16H,3,5H2,(H2,12,13,17)/t7-,8+,9+/m0/s1
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                        磷酸精胺六水合物CAS号: 58298-97-8 Compound CID : 57358275分子式: C10H26N4·2H3PO4·6H2O 分子量: 398.33IUPAC Name: N,N'-bis(3-aminopropyl)butane-1,4-diamine;phosphoric acid;hexahydrateSMILES: C(CCNCCCN)CNCCCN.O.O.O.O.O.O.OP(=O)(O)O.OP(=O)(O)OInChIKey: WMFKFCJIERGVIW-UHFFFAOYSA-NInChI: 1S/C10H26N4.2H3O4P.6H2O/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;2*1-5(2,3)4;;;;;;/h13-14H,1-12H2;2*(H3,1,2,3,4);6*1H2
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                        (10E,15Z)-9,12,13-三羟基八十-10,15-二烯oic acidCAS号: 185147-97-1 Compound CID : 44559173分子量: 328.44SMILES: CC/C=C\CC(C(/C=C/C(CCCCCCCC(=O)O)O)O)OInChIKey: MKYUCBXUUSZMQB-MKZMYESJSA-NInChI: 1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+
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                        1,6,10,14-Phyta四ene-3,5,9-三olCAS号: 263873-69-4分子量: 322.48SMILES: C\\C(C)=C\\CC\\C(C)=C\\C(O)C\\C(C)=C\\C(O)CC(C)(O)C=CInChIKey: ORFNMFQBYRQSRP-IUBLYSDUSA-NInChI: 1S/C20H34O3/c1-7-20(6,23)14-19(22)13-17(5)12-18(21)11-16(4)10-8-9-15(2)3/h7,9,11,13,18-19,21-23H,1,8,10,12,14H2,2-6H3/b16-11+,17-13+
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                        Icariside F2CAS号: 115009-57-9分子式: C18H26O10 分子量: 402.39IUPAC Name: (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-phenylmethoxyoxane-3,4,5-triolSMILES: C1C(C(C(O1)OCC2C(C(C(C(O2)OCC3=CC=CC=C3)O)O)O)O)(CO)OInChIKey: NJMQSVWMCODQIP-FQXXIRCGSA-NInChI: 1S/C18H26O10/c19-8-18(24)9-27-17(15(18)23)26-7-11-12(20)13(21)14(22)16(28-11)25-6-10-4-2-1-3-5-10/h1-5,11-17,19-24H,6-9H2/t11-,12-,13+,14-,15+,16-,17-,18-/m1/s1
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                        L-甲硫氨酸-¹³C₅,¹⁵NCAS号: 202468-47-1分子式: 13CH3S13CH213CH213CH(15NH2)13CO2H 分子量: 155.17SMILES: [13CH3]S[13CH2][13CH2][13C@H]([15NH2])[13C](O)=OInChIKey: FFEARJCKVFRZRR-XAFSXMPTSA-NInChI: 1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1
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                        MaesopsinCAS号: 5989-16-2分子式: C15H12O6 分子量: 288.25IUPAC Name: 2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-3-oneSMILES: C1=CC(=CC=C1CC2(C(=O)C3=C(C=C(C=C3O2)O)O)O)OInChIKey: LOFYFDPXORJJEE-UHFFFAOYSA-NInChI: 1S/C15H12O6/c16-9-3-1-8(2-4-9)7-15(20)14(19)13-11(18)5-10(17)6-12(13)21-15/h1-6,16-18,20H,7H2
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